REMARK Name = BDB043003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.457 1.515 0.257 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.254 0.864 -0.057 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.644 1.119 -1.236 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.257 2.005 -2.038 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -2.406 2.655 -1.769 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.024 2.404 -0.596 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.664 -0.052 0.845 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.382 -0.919 0.268 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.716 -0.326 0.718 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.804 -0.132 -0.381 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.791 -0.555 0.631 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.748 -1.334 1.315 0.00 0.00 +0.094 C ATOM 13 C LIG 1 1.384 0.895 1.580 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.060 0.635 2.001 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.984 -1.263 0.147 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.974 -2.746 -0.369 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.864 -3.790 0.751 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.993 -3.056 -1.498 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.748 -0.367 -0.876 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 6.152 1.007 -0.314 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.891 1.872 -1.342 0.00 0.00 +0.080 C BRANCH 21 22 ATOM 22 N LIG 1 8.177 1.279 -1.712 0.00 0.00 -0.319 NA ATOM 23 H LIG 1 8.758 1.191 -0.878 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 8.870 2.106 -2.691 0.00 0.00 +0.101 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 25 ATOM 25 O LIG 1 -3.089 1.204 1.456 0.00 0.00 -0.434 OA BRANCH 25 27 ATOM 26 C LIG 1 -5.467 1.335 1.763 0.00 0.00 +0.082 A ATOM 27 C LIG 1 -4.205 1.938 1.771 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -4.075 3.272 2.176 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -5.210 4.000 2.538 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -6.460 3.387 2.514 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -7.542 4.089 2.875 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -6.603 2.057 2.140 0.00 0.00 +0.055 A BRANCH 26 34 ATOM 33 N LIG 1 -6.106 -0.455 0.179 0.00 0.00 -0.295 N ATOM 34 C LIG 1 -5.624 -0.092 1.441 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -5.370 -0.880 2.347 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 -6.407 -1.875 -0.098 0.00 0.00 +0.070 C ATOM 37 C LIG 1 -7.518 -2.422 0.801 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -5.160 -2.759 -0.054 0.00 0.00 +0.028 C ENDBRANCH 33 36 BRANCH 33 40 ATOM 39 C LIG 1 -5.346 0.241 -2.093 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -6.296 0.493 -0.929 0.00 0.00 +0.105 C ENDBRANCH 33 40 ENDBRANCH 26 34 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 12